2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate

C49H95N2O7P — CID 165331302

About 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate (PubChem CID 165331302) has the molecular formula C49H95N2O7P and a molecular weight of 855.28 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165331302
• Molecular Formula: C49H95N2O7P
• Molecular Weight: 855.28 g/mol
• Exact Mass: 854.69
• IUPAC Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C49H95N2O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-46(52)44-49(54)51-47(45-58-59(55,56)57-43-42-50)48(53)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h25-26,31,33,39,41,46-48,52-53H,3-24,27-30,32,34-38,40,42-45,50H2,1-2H3,(H,51,54)(H,55,56)/b26-25-,33-31+,41-39+
• InChIKey: YTYCRBBSULXLGX-VXWLXCDZSA-N
• XLogP: 13.26
• TPSA: 151.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.28
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate (CID 165331302) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate is CCCCCCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

The InChIKey is YTYCRBBSULXLGX-VXWLXCDZSA-N. The full InChI is InChI=1S/C49H95N2O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-46(52)44-49(54)51-47(45-58-59(55,56)57-43-42-50)48(53)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h25-26,31,33,39,41,46-48,52-53H,3-24,27-30,32,34-38,40,42-45,50H2,1-2H3,(H,51,54)(H,55,56)/b26-25-,33-31+,41-39+.

What are the key properties of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate has a molecular weight of 855.28 g/mol, XLogP of 13.26, 46 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165331302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).